ethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate

C22H33N3O4S — CID 58089475

IUPACethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(S(C)(=O)=O)Cc2ccccc23)CC1
InChIInChI=1S/C22H33N3O4S/c1-3-29-21(26)24-12-8-19(9-13-24)23-14-10-22(11-15-23)17-25(30(2,27)28)16-18-6-4-5-7-20(18)22/h4-7,19H,3,8-17H2,1-2H3
InChIKeyXUALEVSDKQEDEO-UHFFFAOYSA-N
MW435.59 g/mol
LogP2.42
Rot. Bonds3

About ethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate

ethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate (PubChem CID 58089475) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is ethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
PubChem CID58089475
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Nameethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(S(C)(=O)=O)Cc2ccccc23)CC1
InChIInChI=1S/C22H33N3O4S/c1-3-29-21(26)24-12-8-19(9-13-24)23-14-10-22(11-15-23)17-25(30(2,27)28)16-18-6-4-5-7-20(18)22/h4-7,19H,3,8-17H2,1-2H3
InChIKeyXUALEVSDKQEDEO-UHFFFAOYSA-N
XLogP2.42
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate (CID 58089475) is ethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC3(CC2)CN(S(C)(=O)=O)Cc2ccccc23)CC1.
What is the InChIKey of ethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate?
The InChIKey is XUALEVSDKQEDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-3-29-21(26)24-12-8-19(9-13-24)23-14-10-22(11-15-23)17-25(30(2,27)28)16-18-6-4-5-7-20(18)22/h4-7,19H,3,8-17H2,1-2H3.
What are the key properties of ethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate?
ethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate has a molecular weight of 435.59 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58089475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).